ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate

• ChemBase ID: 247162
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: c1(c(nc(s1)NCCCCC)C)C(=O)OCC
• Canonical SMILES: CCCCCNc1sc(c(n1)C)C(=O)OCC
• InChI: InChI=1S/C12H20N2O2S/c1-4-6-7-8-13-12-14-9(3)10(17-12)11(15)16-5-2/h4-8H2,1-3H3,(H,13,14)
• InChIKey: LBQFYNMRHFYDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD06655394
• PubChem SID: 164303072
• PubChem CID: 4962011

CALCULATED PROPERTIES

• Acid pKa: 14.730128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1815796
• LogD (pH = 7.4): 3.1816282
• Log P: 3.181629
• Molar Refractivity: 70.5576 cm^3
• Polarizability: 26.519293 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.299

Product Information

• Purity: 95%